3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase ID: 429182
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1nc(sc1CCNC(=O)Nc1c(nc(cc1C)C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H19N5OS/c1-8-7-9(2)16-10(3)13(8)17-14(20)15-6-5-12-19-18-11(4)21-12/h7H,5-6H2,1-4H3,(H2,15,17,20)
• InChIKey: SXTMJRNDIXBZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC Traditional name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.842482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5613308
• LogD (pH = 7.4): 0.51366496
• Log P: 0.59233916
• Molar Refractivity: 84.9726 cm^3
• Polarizability: 30.896875 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -2.84
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4